3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile

C19H16FN3O4S — CID 174554333

IUPAC3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3cc(O)c(N4CC(O)NS4(O)O)c(F)c3c2)c1
InChIInChI=1S/C19H16FN3O4S/c20-18-15-7-13(12-3-1-2-11(6-12)9-21)4-5-14(15)8-16(24)19(18)23-10-17(25)22-28(23,26)27/h1-8,17,22,24-27H,10H2
InChIKeyKHCQNELWEPSREL-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.53
Rot. Bonds2

About 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile

3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile (PubChem CID 174554333) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile
PubChem CID174554333
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3cc(O)c(N4CC(O)NS4(O)O)c(F)c3c2)c1
InChIInChI=1S/C19H16FN3O4S/c20-18-15-7-13(12-3-1-2-11(6-12)9-21)4-5-14(15)8-16(24)19(18)23-10-17(25)22-28(23,26)27/h1-8,17,22,24-27H,10H2
InChIKeyKHCQNELWEPSREL-UHFFFAOYSA-N
XLogP3.53
TPSA119.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile?
The IUPAC name of 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile (CID 174554333) is 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile?
The canonical SMILES for 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3cc(O)c(N4CC(O)NS4(O)O)c(F)c3c2)c1.
What is the InChIKey of 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile?
The InChIKey is KHCQNELWEPSREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c20-18-15-7-13(12-3-1-2-11(6-12)9-21)4-5-14(15)8-16(24)19(18)23-10-17(25)22-28(23,26)27/h1-8,17,22,24-27H,10H2.
What are the key properties of 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile?
3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile has a molecular weight of 401.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-6-hydroxy-7-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 174554333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).